2,2-dimethyl-3-propyloxirane

C7H14O — CID 28639

IUPAC2,2-dimethyl-3-propyloxirane
SMILESCCCC1OC1(C)C
InChIInChI=1S/C7H14O/c1-4-5-6-7(2,3)8-6/h6H,4-5H2,1-3H3
InChIKeyZWMFGIJPJXEKCV-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.96
Rot. Bonds2

About 2,2-dimethyl-3-propyloxirane

2,2-dimethyl-3-propyloxirane (PubChem CID 28639) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-propyloxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-propyloxirane
PubChem CID28639
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name2,2-dimethyl-3-propyloxirane
SMILESCCCC1OC1(C)C
InChIInChI=1S/C7H14O/c1-4-5-6-7(2,3)8-6/h6H,4-5H2,1-3H3
InChIKeyZWMFGIJPJXEKCV-UHFFFAOYSA-N
XLogP1.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-propyloxirane?
The IUPAC name of 2,2-dimethyl-3-propyloxirane (CID 28639) is 2,2-dimethyl-3-propyloxirane.
What is the SMILES notation for 2,2-dimethyl-3-propyloxirane?
The canonical SMILES for 2,2-dimethyl-3-propyloxirane is CCCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-propyloxirane?
The InChIKey is ZWMFGIJPJXEKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-4-5-6-7(2,3)8-6/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-propyloxirane?
2,2-dimethyl-3-propyloxirane has a molecular weight of 114.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-propyloxirane is sourced from PubChem (CID 28639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).